2-fluoro-4-(1-methoxybutan-2-ylamino)benzenecarbothioamide

C12H17FN2OS — CID 113295920

IUPAC2-fluoro-4-(1-methoxybutan-2-ylamino)benzenecarbothioamide
SMILESCCC(COC)Nc1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C12H17FN2OS/c1-3-8(7-16-2)15-9-4-5-10(12(14)17)11(13)6-9/h4-6,8,15H,3,7H2,1-2H3,(H2,14,17)
InChIKeyNPRIHUSQQBISKW-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.30
Rot. Bonds6

About 2-fluoro-4-(1-methoxybutan-2-ylamino)benzenecarbothioamide

2-fluoro-4-(1-methoxybutan-2-ylamino)benzenecarbothioamide (PubChem CID 113295920) has the molecular formula C12H17FN2OS and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-fluoro-4-(1-methoxybutan-2-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-4-(1-methoxybutan-2-ylamino)benzenecarbothioamide
PubChem CID113295920
Molecular FormulaC12H17FN2OS
Molecular Weight256.35 g/mol
Exact Mass256.10
IUPAC Name2-fluoro-4-(1-methoxybutan-2-ylamino)benzenecarbothioamide
SMILESCCC(COC)Nc1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C12H17FN2OS/c1-3-8(7-16-2)15-9-4-5-10(12(14)17)11(13)6-9/h4-6,8,15H,3,7H2,1-2H3,(H2,14,17)
InChIKeyNPRIHUSQQBISKW-UHFFFAOYSA-N
XLogP2.30
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-(1-methoxypropan-2-ylamino)benzenecarbothioamide
CID 115367760
2-fluoro-4-(hexan-3-ylamino)benzenecarbothioamide
CID 113295888
4-(butan-2-ylamino)-2-fluorobenzenecarbothioamide
CID 115367722
2-methyl-4-(pentan-3-ylamino)benzenecarbothioamide
CID 81279004
2-fluoro-4-(1-phenylpropylamino)benzenecarbothioamide
CID 115368247
2-fluoro-4-(octan-2-ylamino)benzenecarbothioamide
CID 115368067
2-(1-methoxybutan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877113
4-(1-methoxypropan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43138605
2-methoxy-4-N-(1-methoxybutan-2-yl)benzene-1,4-diamine
CID 23316326
4-bromo-3-chloro-N-(1-methoxybutan-2-yl)aniline
CID 107619352
4-(3,4-difluoroanilino)-2-fluorobenzenecarbothioamide
CID 115367816
2-fluoro-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]benzenecarbothioamide
CID 115368097

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(1-methoxybutan-2-ylamino)benzenecarbothioamide?
The IUPAC name of 2-fluoro-4-(1-methoxybutan-2-ylamino)benzenecarbothioamide (CID 113295920) is 2-fluoro-4-(1-methoxybutan-2-ylamino)benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-4-(1-methoxybutan-2-ylamino)benzenecarbothioamide?
The canonical SMILES for 2-fluoro-4-(1-methoxybutan-2-ylamino)benzenecarbothioamide is CCC(COC)Nc1ccc(C(N)=S)c(F)c1.
What is the InChIKey of 2-fluoro-4-(1-methoxybutan-2-ylamino)benzenecarbothioamide?
The InChIKey is NPRIHUSQQBISKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2OS/c1-3-8(7-16-2)15-9-4-5-10(12(14)17)11(13)6-9/h4-6,8,15H,3,7H2,1-2H3,(H2,14,17).
What are the key properties of 2-fluoro-4-(1-methoxybutan-2-ylamino)benzenecarbothioamide?
2-fluoro-4-(1-methoxybutan-2-ylamino)benzenecarbothioamide has a molecular weight of 256.35 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(1-methoxybutan-2-ylamino)benzenecarbothioamide is sourced from PubChem (CID 113295920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).